1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone

C12H23N3O — CID 165463623

IUPAC1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC2(N)CCCCC12
InChIInChI=1S/C12H23N3O/c1-14(2)9-11(16)15-8-7-12(13)6-4-3-5-10(12)15/h10H,3-9,13H2,1-2H3
InChIKeyFPJMSPBFCXVJOZ-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.42
Rot. Bonds2

About 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone

1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone (PubChem CID 165463623) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone
PubChem CID165463623
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC2(N)CCCCC12
InChIInChI=1S/C12H23N3O/c1-14(2)9-11(16)15-8-7-12(13)6-4-3-5-10(12)15/h10H,3-9,13H2,1-2H3
InChIKeyFPJMSPBFCXVJOZ-UHFFFAOYSA-N
XLogP0.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone (CID 165463623) is 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC2(N)CCCCC12.
What is the InChIKey of 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone?
The InChIKey is FPJMSPBFCXVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-14(2)9-11(16)15-8-7-12(13)6-4-3-5-10(12)15/h10H,3-9,13H2,1-2H3.
What are the key properties of 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone?
1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone has a molecular weight of 225.34 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a-amino-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 165463623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).